An Introduction to Coding with Matlab: Simulation of X-ray Photoelectron Spectroscopy by Employing Slater’s Rules
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[1] University of Sussex
University of Sussex
Reino Unido
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- Localización: Journal of chemical education, ISSN 0021-9584, Vol. 96, Nº 7, 2019, págs. 1502-1505
- Idioma: inglés
- Texto completo no disponible (Saber más ...)
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Resumen
Computational approaches toward simulating chemical systems and evaluating experimental data has gathered great momentum in recent years. The onset of more powerful computers and advanced software has been instrumental to this end. This manuscript presents a hands-on activity which trains students in basic coding skills within the Matlab framework. Moreover, students are able to simulate X-ray photoelectron spectroscopy (XPS) spectra of various elements using Slater’s rules, a cornerstone of computational chemistry and a key topic in many undergraduate courses. A semiworked cadmium XPS example is introduced herein from which the XPS binding energy of the 3d electron may be calculated. Results are then compared with experimental values. The close agreement (within 10%) offers a real sense of student satisfaction and an appreciation of the value of computational techniques. Further elements and electronic configurations are subsequently explored. In sum, this practical develops understanding in the areas of quantum chemistry, spectroscopy, and coding skills simultaneously.
